[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate

C23H22FN5O4S — CID 24986236

IUPAC[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate
SMILESCCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C23H22FN5O4S/c1-3-10-29-21(30)23(28-22(29)25,16-4-7-18(8-5-16)33-34(2,31)32)17-6-9-20(24)19(11-17)15-12-26-14-27-13-15/h4-9,11-14H,3,10H2,1-2H3,(H2,25,28)
InChIKeyPHEUMELWRBXQEU-UHFFFAOYSA-N
MW483.53 g/mol
LogP2.43
Rot. Bonds7

About [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986236) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24986236
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC Name[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate
SMILESCCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C23H22FN5O4S/c1-3-10-29-21(30)23(28-22(29)25,16-4-7-18(8-5-16)33-34(2,31)32)17-6-9-20(24)19(11-17)15-12-26-14-27-13-15/h4-9,11-14H,3,10H2,1-2H3,(H2,25,28)
InChIKeyPHEUMELWRBXQEU-UHFFFAOYSA-N
XLogP2.43
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate (CID 24986236) is [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate is CCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is PHEUMELWRBXQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-3-10-29-21(30)23(28-22(29)25,16-4-7-18(8-5-16)33-34(2,31)32)17-6-9-20(24)19(11-17)15-12-26-14-27-13-15/h4-9,11-14H,3,10H2,1-2H3,(H2,25,28).
What are the key properties of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 483.53 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).